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ENAMINE-ZINC03380994

 MMsINC code: MMs01406894
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC(C)c2ccccc2)=O)C)c2c1cccc2
InChI:   InChI=1/C20H21N3O5S/c1-13(15-8-4-3-5-9-15)21-18(24)12-28-20(25)14(2)22-19-16-10-6-7-11-17(16)29(26,27)23-19/h3-11,13-14H,12H2,1-2H3,(H,21,24)(H,22,23)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=74.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.03029  SlogP: 1.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313753  Sterimol/B1: 2.25223  Sterimol/B2: 2.97181  Sterimol/B3: 5.67877
  Sterimol/B4: 6.51813  Sterimol/L: 21.4708 
 
 Surface and Volume Properties
  Accessible surface: 705.297  Positive charged surface: 372.81  Negative charged surface: 332.487  Volume: 372
  Hydrophobic surface: 489.138  Hydrophilic surface: 216.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.